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Publications in Computer Science Applications

Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2013English

How Rhodopsin Tunes the Equilibrium Between Protonated and Deprotonated Forms of the Retinal Chromophore

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-Hp: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2019English

Nucleation of Molecular Crystals Driven by Relative Information Entropy

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

Convex Duality in Stochastic Optimization and Mathematical Finance

Mathematics of Operations Research
Management ScienceComputer Science ApplicationsOperations ResearchMathematics
2011English

From T-Closeness-Like Privacy to Postrandomization via Information Theory

IEEE Transactions on Knowledge and Data Engineering
Computational TheoryComputer Science ApplicationsInformation SystemsMathematics
2010English

Text Clustering With Seeds Affinity Propagation

IEEE Transactions on Knowledge and Data Engineering
Computational TheoryComputer Science ApplicationsInformation SystemsMathematics
2011English

Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics – Monte Carlo Canonical Propagation Algorithm

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-Of-The-Box Approach

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2017English

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